
 CHEMBL304655

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.2671   -0.1137    2.4625 C   0  0  0  0  0
    2.6856    0.3521    1.0768 C   0  0  0  0  0
    3.5659    1.5994    1.1451 C   0  0  0  0  0
    3.9480    2.0837   -0.2521 C   0  0  0  0  0
    4.8396    3.2893   -0.1617 C   0  0  0  0  0
    4.3632    4.4984   -0.1352 N   0  0  0  0  0
    5.4628    5.3051   -0.0198 N   0  0  0  0  0
    6.6205    4.5072    0.0704 C   0  0  0  0  0
    7.7885    4.8427    0.2146 O   0  0  0  0  0
    6.1767    3.2067   -0.0475 N   0  0  0  0  0
    7.0591    2.0582   -0.0477 C   0  0  0  0  0
    7.6157    1.7605   -1.4242 C   0  0  0  0  0
    7.0403    0.7730   -2.2378 C   0  0  0  0  0
    7.5446    0.5202   -3.5192 C   0  0  0  0  0
    8.6317    1.2482   -4.0039 C   0  0  0  0  0
    9.2134    2.2298   -3.1991 C   0  0  0  0  0
    8.7111    2.4860   -1.9201 C   0  0  0  0  0
   10.6960    3.2381   -3.8172 Br  0  0  0  0  0
    9.1137    0.9899   -5.2604 O   0  0  0  0  0
    6.7086   -0.8275   -4.5609 Br  0  0  0  0  0
    5.3247    6.7117    0.0877 C   0  0  0  0  0
    6.4059    7.4587    0.5976 C   0  0  0  0  0
    6.3247    8.8381    0.8012 C   0  0  0  0  0
    5.1537    9.5117    0.4990 C   0  0  0  0  0
    4.0797    8.8044   -0.0323 C   0  0  0  0  0
    4.1486    7.4086   -0.2697 C   0  0  0  0  0
    2.9441    6.7741   -0.9320 C   0  0  0  0  0
    2.1056    6.1533   -0.0531 F   0  0  0  0  0
    2.1550    7.7095   -1.5534 F   0  0  0  0  0
    3.2273    5.8853   -1.9251 F   0  0  0  0  0
    1.6460   -1.0120    2.3886 H   0  0  0  0  0
    1.6867    0.6588    2.9764 H   0  0  0  0  0
    3.1407   -0.3539    3.0766 H   0  0  0  0  0
    1.7887    0.5602    0.4823 H   0  0  0  0  0
    3.2279   -0.4576    0.5738 H   0  0  0  0  0
    4.4682    1.3831    1.7308 H   0  0  0  0  0
    3.0350    2.3985    1.6776 H   0  0  0  0  0
    3.0495    2.3585   -0.8156 H   0  0  0  0  0
    4.4489    1.2876   -0.8054 H   0  0  0  0  0
    6.5196    1.1840    0.3338 H   0  0  0  0  0
    7.8908    2.2462    0.6423 H   0  0  0  0  0
    6.1960    0.1905   -1.8762 H   0  0  0  0  0
    9.1739    3.2581   -1.3054 H   0  0  0  0  0
    9.8530    1.6018   -5.4291 H   0  0  0  0  0
    7.3393    6.9805    0.8839 H   0  0  0  0  0
    7.1765    9.3764    1.2089 H   0  0  0  0  0
    5.0773   10.5832    0.6659 H   0  0  0  0  0
    3.1720    9.3558   -0.2817 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 43  1  0  0  0
 19 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304655

>  <PubChem CID>
44306709

>  <Formula>
C20H18Br2F3N3O2

>  <Molecular Weight>
549.186000

>  <IUPAC Name>
5-butyl-4-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC(=C(C(=C2)Br)O)Br)C3=CC=CC=C3C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC(=C(C(=C2)Br)O)Br)C3=CC=CC=C3C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H18Br2F3N3O2/c1-2-3-8-17-26-28(16-7-5-4-6-13(16)20(23,24)25)19(30)27(17)11-12-9-14(21)18(29)15(22)10-12/h4-7,9-10,29H,2-3,8,11H2,1H3

>  <InChI Key>
BPBNAPMMJPPUIJ-UHFFFAOYSA-N

